DTIC ADA503601: Prediction of Dislocation Cores in Aluminum from Density Functional Theory (Postprint)
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DTIC ADA503601: Prediction of Dislocation Cores in Aluminum from Density Functional Theory (Postprint)
- Publication date
- 2009-02-01
- Topics
- DTIC Archive, , AIR FORCE RESEARCH LAB WRIGHT-PATTERSON AFB OH MATERIALS AND MANUFACTURING DIRECTORATE, *DENSITY FUNCTIONAL THEORY, *ENTHALPY, *ALUMINUM, *PLASTIC DEFORMATION, ALUMINUM ALLOYS, PREDICTIONS, MODELS, EDGES, QUANTUM THEORY, DISPLACEMENT, ENERGY, STRAIN(MECHANICS), DISLOCATIONS, SEPARATION, TENSORS, DISTORTION, CONTOURS, CORES, EXPERIMENTAL DATA, MEASUREMENT, DENSITY, REPRINTS,
- Collection
- dticarchive; additional_collections
- Language
- English
- Item Size
- 12.8M
The strain field of isolated screw and edge dislocation cores in aluminum are calculated using density functional theory and a flexible boundary condition method. Nye tensor density contours and differential displacement fields are used to accurately bound Shockley partial separation distances. Our results of 5-7.5 angstrom(screw) and 7.0-9.5 angstrom(edge) eliminate uncertainties resulting from the wide range of previous results based on Peierls-Nabarro and atomistic methods. Favorable agreement of the predicted cores with limited experimental measurements demonstrates the need for quantum mechanical treatment of dislocation cores.
- Addeddate
- 2018-07-22 15:07:55
- Foldoutcount
- 0
- Identifier
- DTIC_ADA503601
- Identifier-ark
- ark:/13960/t2q59mq4s
- Ocr_converted
- abbyy-to-hocr 1.1.37
- Ocr_module_version
- 0.0.21
- Page_number_confidence
- 77
- Page_number_module_version
- 1.0.3
- Pages
- 6
- Ppi
- 600
- Year
- 2009
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